3-butyl-4-(2-methoxyquinoline-4-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 376705
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2c3c(nc(c2)OC)cccc3)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc(OC)nc2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c1-4-5-10-17-20(25)22(2)11-12-23(17)19(24)15-13-18(26-3)21-16-9-7-6-8-14(15)16/h6-9,13,17H,4-5,10-12H2,1-3H3
• InChIKey: UBIRKLLPZMCLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(2-methoxyquinoline-4-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(2-methoxyquinoline-4-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(2-methoxy-4-quinolinyl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.08897
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7929637
• LogD (pH = 7.4): 2.792971
• Log P: 2.792971
• 摩尔折射率: 99.5789 cm^3
• 极化性: 39.350285 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.07
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5